4-amino-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]butanoic acid

C11H20N6O4S — CID 123479385

IUPAC4-amino-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]butanoic acid
SMILESCC(O)C(N)c1nnc(CNC(=O)NC(CCN)C(=O)O)s1
InChIInChI=1S/C11H20N6O4S/c1-5(18)8(13)9-17-16-7(22-9)4-14-11(21)15-6(2-3-12)10(19)20/h5-6,8,18H,2-4,12-13H2,1H3,(H,19,20)(H2,14,15,21)
InChIKeyGMYFZNQYFWDLKB-UHFFFAOYSA-N
MW332.39 g/mol
LogP-1.48
Rot. Bonds8

About 4-amino-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]butanoic acid

4-amino-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]butanoic acid (PubChem CID 123479385) has the molecular formula C11H20N6O4S and a molecular weight of 332.39 g/mol. Its IUPAC name is 4-amino-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-amino-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]butanoic acid
PubChem CID123479385
Molecular FormulaC11H20N6O4S
Molecular Weight332.39 g/mol
Exact Mass332.13
IUPAC Name4-amino-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]butanoic acid
SMILESCC(O)C(N)c1nnc(CNC(=O)NC(CCN)C(=O)O)s1
InChIInChI=1S/C11H20N6O4S/c1-5(18)8(13)9-17-16-7(22-9)4-14-11(21)15-6(2-3-12)10(19)20/h5-6,8,18H,2-4,12-13H2,1H3,(H,19,20)(H2,14,15,21)
InChIKeyGMYFZNQYFWDLKB-UHFFFAOYSA-N
XLogP-1.48
TPSA176.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.39
LogP ≤ 5-1.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 4-amino-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]butanoic acid with MolForge

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Related Compounds

acetamide;(2S)-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 144802816
2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 134525894
acetamide;2-[[5-(1-amino-2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 144802812
2-amino-2-phenyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]acetamide
CID 119334068
(2S)-2-[(4-amino-2-methylbutanoyl)amino]pentanoic acid
CID 107565180
(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid
CID 175902010
2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 80544917
2-[(4-amino-2-methylbutanoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82787220
(2R)-2-(2-aminoethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107826511
(2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 107831006
2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123295543
(2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid
CID 107839059

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-amino-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]butanoic acid (CID 123479385) is 4-amino-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-amino-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-amino-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]butanoic acid is CC(O)C(N)c1nnc(CNC(=O)NC(CCN)C(=O)O)s1.
What is the InChIKey of 4-amino-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]butanoic acid?
The InChIKey is GMYFZNQYFWDLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6O4S/c1-5(18)8(13)9-17-16-7(22-9)4-14-11(21)15-6(2-3-12)10(19)20/h5-6,8,18H,2-4,12-13H2,1H3,(H,19,20)(H2,14,15,21).
What are the key properties of 4-amino-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]butanoic acid?
4-amino-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]butanoic acid has a molecular weight of 332.39 g/mol, XLogP of -1.48, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 123479385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).